Crystallography Open Database

Information card for entry 1542592

Preview

Coordinates	1542592.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	doubly 10,12- and 18,20-phenylene-fused meso-nitoroporphyrin
Formula	C64.5 H68 Cl7.5 N5 Ni O2
Calculated formula	C64.5 H68 Cl7.5 N5 Ni O2
Title of publication	Regioselective phenylene-fusion reactions of Ni(ii)-porphyrins controlled by an electron-withdrawing meso-substituent
Authors of publication	Fukui, Norihito; Lee, Seung-Kyu; Kato, Kenichi; Shimizu, Daiki; Tanaka, Takayuki; Lee, Sangsu; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	7
Pages of publication	4059
a	11.0983 ± 0.0014 Å
b	34.992 ± 0.005 Å
c	32.965 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	12802 ± 3 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0921
Weighted residual factors for significantly intense reflections	0.2589
Weighted residual factors for all reflections included in the refinement	0.2889
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
185114 (current)	2016-08-07	cif/ Updating files of 1542591, 1542592, 1542593, 1542594 Original log message: Adding full bibliography for 1542591--1542594.cif.	1542592.cif
177105	2016-03-02	cif/ Adding structures of 1542591, 1542592, 1542593, 1542594 via cif-deposit CGI script.	1542592.cif